CID 86576258

[(1r,2r,4s,5s,6s,7r,8r,9s,10s,11r,15s,16s,17r)-6,7,8,9-tetrahydroxy-4,8,13,17-tetramethyl-16-phenylmethoxy-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] acetate

Structural Information

Molecular Formula
C31H42O10
SMILES
C[C@H]1C[C@H]2[C@@]34[C@@H]([C@@H]([C@]5([C@@H]([C@@H]3[C@@H]([C@@]([C@H]([C@@]2([C@H]1OC(=O)C)O)O)(C)O)O)OC(O4)(O5)C)C(=C)C)OCC6=CC=CC=C6)C
InChI
InChI=1S/C31H42O10/c1-15(2)30-24(37-14-19-11-9-8-10-12-19)17(4)31-20-13-16(3)23(38-18(5)32)29(20,36)26(34)27(6,35)22(33)21(31)25(30)39-28(7,40-30)41-31/h8-12,16-17,20-26,33-36H,1,13-14H2,2-7H3/t16-,17+,20+,21-,22-,23-,24-,25+,26+,27+,28?,29+,30-,31-/m0/s1
InChIKey
HGOZCCSSZIMYEU-SOSZWHANSA-N
Compound name
[(1R,2R,4S,5S,6S,7R,8R,9S,10S,11R,15S,16S,17R)-6,7,8,9-tetrahydroxy-4,8,13,17-tetramethyl-16-phenylmethoxy-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.2778 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.28508 227.7
[M+Na]+ 597.26702 232.8
[M-H]- 573.27052 232.6
[M+NH4]+ 592.31162 241.5
[M+K]+ 613.24096 233.1
[M+H-H2O]+ 557.27506 224.7
[M+HCOO]- 619.27600 224.5
[M+CH3COO]- 633.29165 251.8
[M+Na-2H]- 595.25247 227.5
[M]+ 574.27725 231.0
[M]- 574.27835 231.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.